Coulomb cutoff
Posted: Mon Apr 11, 2011 11:09 am
Hi
I experimenting a bit with using the coulomb cutoff for a two-dimensional system periodic in x and y. As I understand from Phys. Rev. B 73, 205119 (2006), one should use then use a cutoff in the z direction of length L/2 where L is the size of my supercell in the z direction, but I am wondering if this is always the best choice? I seem to get vey similar results for the QP gap if I use a cutoff of L instead of L/2 meaning that I can actually use a smaller supercell to obtain the converged result? However, I would think that setting the cutoff length equal to the supercell size means that the densities of periodic images can interact and I am puzzled to why I seem to get the same result?
In a related question (now that I am here:-)), I would like to ask if the random integration method is something that need to be converged carefully (and how). I usually just use 1000000 random points and a single G vector (as recommended) and my results are then converged with respect to k-point sampling. Does this mean that my RIM parameters are all right? Actually I do not fully understand the G-vector parameter, since I thought that only G=(0,0,0) is problematic and needs to be treated with this method?
BR
Thomas Olsen
Post Doc
Technical University of Denmark
I experimenting a bit with using the coulomb cutoff for a two-dimensional system periodic in x and y. As I understand from Phys. Rev. B 73, 205119 (2006), one should use then use a cutoff in the z direction of length L/2 where L is the size of my supercell in the z direction, but I am wondering if this is always the best choice? I seem to get vey similar results for the QP gap if I use a cutoff of L instead of L/2 meaning that I can actually use a smaller supercell to obtain the converged result? However, I would think that setting the cutoff length equal to the supercell size means that the densities of periodic images can interact and I am puzzled to why I seem to get the same result?
In a related question (now that I am here:-)), I would like to ask if the random integration method is something that need to be converged carefully (and how). I usually just use 1000000 random points and a single G vector (as recommended) and my results are then converged with respect to k-point sampling. Does this mean that my RIM parameters are all right? Actually I do not fully understand the G-vector parameter, since I thought that only G=(0,0,0) is problematic and needs to be treated with this method?
BR
Thomas Olsen
Post Doc
Technical University of Denmark